CAS RN: 24418-86-8
2-(3,4-Dihydroxy-benzylidene)-benzofuran-3-one, Sphingosine Kinase Inhibitor V
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS24418-86-8
- Purity/Analytical Methods: >99.0%
24418-86-8 / 2-[(3,4-dihydroxyphenyl)methylidene]-1-benzofuran-3-one
Basic Information
CAS
24418-86-8
Multi CAS
No
Molecular Formula
C15H10O4
Molecular Weight
254.240000
Exact Mass
254.057909
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=CC(=C(C=C3)O)O)O2
InChI
InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H
InChIKey
HCBULGQMULJTCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.15
TPSA
66.76
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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